methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate

C29H28N4O5 — CID 46933956

IUPACmethyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(C)C
InChIInChI=1S/C29H28N4O5/c1-16(2)26(29(37)38-4)31-23(34)15-33-14-20(18-10-6-8-12-22(18)33)25-24(27(35)32(3)28(25)36)19-13-30-21-11-7-5-9-17(19)21/h5-14,16,26,30H,15H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyRCDPOUYKSYIPEE-SANMLTNESA-N
MW512.57 g/mol
LogP3.35
Rot. Bonds7

About methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate (PubChem CID 46933956) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate
PubChem CID46933956
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Namemethyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(C)C
InChIInChI=1S/C29H28N4O5/c1-16(2)26(29(37)38-4)31-23(34)15-33-14-20(18-10-6-8-12-22(18)33)25-24(27(35)32(3)28(25)36)19-13-30-21-11-7-5-9-17(19)21/h5-14,16,26,30H,15H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyRCDPOUYKSYIPEE-SANMLTNESA-N
XLogP3.35
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
CID 102019849
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate
CID 11166603
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
methyl (2S)-2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]propanoate
CID 46218510
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-[3-(dimethylamino)-2-methoxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410004
methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 91638079
3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7031913

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate (CID 46933956) is methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate?
The InChIKey is RCDPOUYKSYIPEE-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N4O5/c1-16(2)26(29(37)38-4)31-23(34)15-33-14-20(18-10-6-8-12-22(18)33)25-24(27(35)32(3)28(25)36)19-13-30-21-11-7-5-9-17(19)21/h5-14,16,26,30H,15H2,1-4H3,(H,31,34)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate has a molecular weight of 512.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 46933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).